(3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H24N2O5 — CID 6549416

About (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6549416) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6549416
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1
• InChI: InChI=1S/C22H24N2O5/c1-13(2)23-21(25)18-19(16-11-10-15(27-3)12-17(16)28-4)24(29-20(18)22(23)26)14-8-6-5-7-9-14/h5-13,18-20H,1-4H3/t18-,19+,20-/m0/s1
• InChIKey: VVSVAJQQYLURHZ-ZCNNSNEGSA-N
• XLogP: 2.96
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6549416) is (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1.

What is the InChIKey of (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is VVSVAJQQYLURHZ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(2)23-21(25)18-19(16-11-10-15(27-3)12-17(16)28-4)24(29-20(18)22(23)26)14-8-6-5-7-9-14/h5-13,18-20H,1-4H3/t18-,19+,20-/m0/s1.

What are the key properties of (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 396.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6549416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).